12,14-dioxa-2,3,4,5-tetraazatetracyclo[7.7.0.0^{2,6}.0^{11,15}]hexadeca-1(16),3,5,7,9,11(15)-hexaene-7-carbaldehyde

• ChemBase ID: 31604
• Molecular Formular: C11H6N4O3
• Molecular Mass: 242.19034
• Monoisotopic Mass: 242.04399007
• SMILES: n12c(c(cc3c1cc1c(c3)OCO1)C=O)nnn2
• Canonical SMILES: O=Cc1cc2cc3OCOc3cc2n2c1nnn2
• InChI: InChI=1S/C11H6N4O3/c16-4-7-1-6-2-9-10(18-5-17-9)3-8(6)15-11(7)12-13-14-15/h1-4H,5H2
• InChIKey: QGIAQFMQLSEIGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12,14-dioxa-2,3,4,5-tetraazatetracyclo[7.7.0.0^{2,6}.0^{11,15}]hexadeca-1(16),3,5,7,9,11(15)-hexaene-7-carbaldehyde
• IUPAC Traditional name: 12,14-dioxa-2,3,4,5-tetraazatetracyclo[7.7.0.0^{2,6}.0^{11,15}]hexadeca-1(16),3,5,7,9,11(15)-hexaene-7-carbaldehyde
• Synonyms: 7,9-Dioxa-1,2,3,10b-tetraaza-dicyclopenta[a,g]-naphthalene-4-carbaldehyde

Database IDs

• MDL Number: MFCD08899610
• PubChem SID: 160994911
• PubChem CID: 18525163

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1575462
• LogD (pH = 7.4): 1.1575463
• Log P: 1.1575463
• Molar Refractivity: 72.8294 cm^3
• Polarizability: 23.443253 Å^3
• Polar Surface Area: 78.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false